@MOLECULE (3s,9s,14ar)-9-benzyl-6,6-dimethyl-3-{6-[(2s)-2-oxiranyl]-6-oxohexyl}decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone 76 79 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2166 -2.2841 -1.7438 O.2 1 UNL1111111111 -0.5366 2 O 1.4288 -0.7674 1.8951 O.2 1 UNL1111111111 -0.5705 3 O -10.1643 1.7142 0.6781 O.3 1 UNL1111111111 -0.2718 4 O -0.0908 1.8784 0.0976 O.2 1 UNL1111111111 -0.5367 5 O 3.5251 0.1028 -1.9800 O.2 1 UNL1111111111 -0.5378 6 O -7.9644 0.6780 -0.9405 O.2 1 UNL1111111111 -0.3950 7 N 2.1171 -2.3145 0.4320 N.am 1 UNL1111111111 -0.4986 8 N -0.7383 -1.0223 0.0579 N.am 1 UNL1111111111 -0.5958 9 N 2.8413 0.8834 0.0279 N.am 1 UNL1111111111 -0.5923 10 N 0.5090 1.1215 -1.9697 N.am 1 UNL1111111111 -0.6199 11 C 0.7893 -2.9453 0.3728 C.3 1 UNL1111111111 0.0218 12 C 1.0237 -4.3264 -0.2562 C.3 1 UNL1111111111 -0.2715 13 C 2.3294 -4.1904 -1.0636 C.3 1 UNL1111111111 -0.2732 14 C 3.0635 -2.9530 -0.5019 C.3 1 UNL1111111111 -0.0606 15 C -0.0932 -2.0784 -0.5540 C.2 1 UNL1111111111 0.5363 16 C 2.2865 -1.1350 1.1080 C.2 1 UNL1111111111 0.5318 17 C 3.4776 -0.2202 0.7510 C.3 1 UNL1111111111 0.0341 18 C -1.3530 0.0147 -0.7803 C.3 1 UNL1111111111 0.0095 19 C -2.6490 0.5460 -0.1555 C.3 1 UNL1111111111 -0.2791 20 C 1.8036 1.8229 -2.0556 C.3 1 UNL1111111111 0.2362 21 C -3.7557 -0.5050 -0.2935 C.3 1 UNL1111111111 -0.2618 22 C 4.1781 0.2736 2.0274 C.3 1 UNL1111111111 -0.2989 23 C -0.2779 1.1264 -0.8359 C.2 1 UNL1111111111 0.5413 24 C -5.0482 -0.0504 0.3912 C.3 1 UNL1111111111 -0.2710 25 C 2.8228 0.8683 -1.3535 C.2 1 UNL1111111111 0.5258 26 C -6.1361 -1.1187 0.2098 C.3 1 UNL1111111111 -0.2533 27 C 1.7886 3.2139 -1.4248 C.3 1 UNL1111111111 -0.4723 28 C 2.1986 1.9337 -3.5320 C.3 1 UNL1111111111 -0.4678 29 C -7.4313 -0.7227 0.9223 C.3 1 UNL1111111111 -0.3854 30 C -8.8590 1.3652 1.1367 C.3 1 UNL1111111111 -0.1238 31 C 5.5367 0.8115 1.6914 C.ar 1 UNL1111111111 0.0187 32 C -8.0772 0.4504 0.2332 C.2 1 UNL1111111111 0.4489 33 C -10.0754 0.8928 1.8447 C.3 1 UNL1111111111 -0.1480 34 C 6.6516 -0.0281 1.7462 C.ar 1 UNL1111111111 -0.1738 35 C 5.6938 2.1467 1.3135 C.ar 1 UNL1111111111 -0.1520 36 C 7.9155 0.4679 1.4335 C.ar 1 UNL1111111111 -0.1413 37 C 6.9578 2.6404 0.9977 C.ar 1 UNL1111111111 -0.1431 38 C 8.0701 1.8020 1.0602 C.ar 1 UNL1111111111 -0.1624 39 H 0.3457 -3.0054 1.4009 H 1 UNL1111111111 0.1731 40 H 1.1103 -5.1035 0.5222 H 1 UNL1111111111 0.1460 41 H 0.1821 -4.6237 -0.9081 H 1 UNL1111111111 0.1674 42 H 2.0978 -4.0512 -2.1371 H 1 UNL1111111111 0.1619 43 H 2.9489 -5.0972 -0.9890 H 1 UNL1111111111 0.1428 44 H 3.9840 -3.2402 0.0497 H 1 UNL1111111111 0.1396 45 H 3.3507 -2.2511 -1.3189 H 1 UNL1111111111 0.1666 46 H 4.2225 -0.7328 0.0823 H 1 UNL1111111111 0.1897 47 H -1.5730 -0.4031 -1.8033 H 1 UNL1111111111 0.1837 48 H -0.5174 -0.7616 1.0221 H 1 UNL1111111111 0.3488 49 H -2.9453 1.4925 -0.6500 H 1 UNL1111111111 0.1561 50 H -2.4857 0.8114 0.9087 H 1 UNL1111111111 0.1630 51 H -3.9501 -0.7146 -1.3632 H 1 UNL1111111111 0.1428 52 H -3.4153 -1.4643 0.1477 H 1 UNL1111111111 0.1479 53 H 4.2478 -0.5546 2.7638 H 1 UNL1111111111 0.1655 54 H 3.5559 1.0405 2.5384 H 1 UNL1111111111 0.1768 55 H 2.1609 1.4357 0.5514 H 1 UNL1111111111 0.3430 56 H -4.8696 0.1415 1.4635 H 1 UNL1111111111 0.1348 57 H -5.3861 0.9114 -0.0421 H 1 UNL1111111111 0.1460 58 H 0.3613 0.3993 -2.6722 H 1 UNL1111111111 0.3288 59 H -5.7795 -2.0932 0.5926 H 1 UNL1111111111 0.1373 60 H -6.3367 -1.2692 -0.8726 H 1 UNL1111111111 0.1594 61 H 2.7601 3.7077 -1.5428 H 1 UNL1111111111 0.1578 62 H 1.5528 3.2124 -0.3503 H 1 UNL1111111111 0.1827 63 H 1.0231 3.8458 -1.8924 H 1 UNL1111111111 0.1681 64 H 2.2756 0.9509 -4.0164 H 1 UNL1111111111 0.1708 65 H 3.1886 2.4024 -3.6359 H 1 UNL1111111111 0.1685 66 H 1.4792 2.5411 -4.0955 H 1 UNL1111111111 0.1592 67 H -8.1435 -1.5749 0.9248 H 1 UNL1111111111 0.1690 68 H -7.2319 -0.5031 1.9904 H 1 UNL1111111111 0.1625 69 H -8.2658 2.1980 1.5330 H 1 UNL1111111111 0.1753 70 H -10.4398 -0.1248 1.7284 H 1 UNL1111111111 0.1532 71 H -10.4005 1.3632 2.7708 H 1 UNL1111111111 0.1554 72 H 6.5378 -1.0695 2.0374 H 1 UNL1111111111 0.1497 73 H 4.8255 2.8013 1.2599 H 1 UNL1111111111 0.1572 74 H 8.7839 -0.1853 1.4815 H 1 UNL1111111111 0.1451 75 H 7.0782 3.6809 0.7033 H 1 UNL1111111111 0.1466 76 H 9.0573 2.1871 0.8162 H 1 UNL1111111111 0.1477 @BOND 1 1 15 2 2 2 16 2 3 3 30 1 4 3 33 1 5 4 23 2 6 5 25 2 7 6 32 2 8 7 11 1 9 7 14 1 10 7 16 am 11 8 15 am 12 8 18 1 13 8 48 1 14 9 17 1 15 9 25 am 16 9 55 1 17 10 20 1 18 10 23 am 19 10 58 1 20 11 12 1 21 11 15 1 22 11 39 1 23 12 13 1 24 12 40 1 25 12 41 1 26 13 14 1 27 13 42 1 28 13 43 1 29 14 44 1 30 14 45 1 31 16 17 1 32 17 22 1 33 17 46 1 34 18 19 1 35 18 23 1 36 18 47 1 37 19 21 1 38 19 49 1 39 19 50 1 40 20 25 1 41 20 27 1 42 20 28 1 43 21 24 1 44 21 51 1 45 21 52 1 46 22 31 1 47 22 53 1 48 22 54 1 49 24 26 1 50 24 56 1 51 24 57 1 52 26 29 1 53 26 59 1 54 26 60 1 55 27 61 1 56 27 62 1 57 27 63 1 58 28 64 1 59 28 65 1 60 28 66 1 61 29 32 1 62 29 67 1 63 29 68 1 64 30 32 1 65 30 33 1 66 30 69 1 67 31 34 ar 68 31 35 ar 69 33 70 1 70 33 71 1 71 34 36 ar 72 34 72 1 73 35 37 ar 74 35 73 1 75 36 38 ar 76 36 74 1 77 37 38 ar 78 37 75 1 79 38 76 1